2-(adamantan-1-yl)acetohydrazide

• ChemBase ID: 27119
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: C12(CC(=O)NN)CC3CC(C2)CC(C1)C3
• Canonical SMILES: NNC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C12H20N2O/c13-14-11(15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7,13H2,(H,14,15)
• InChIKey: ZORPHDZMMHDLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(adamantan-1-yl)acetohydrazide
• Synonyms: 2-(1-Adamantyl)acetohydrazide; Adamantan-1-yl-acetic acid hydrazide

Database IDs

• CAS Number: 19026-80-3
• MDL Number: MFCD00185799
• PubChem SID: 160990426
• PubChem CID: 703003

CALCULATED PROPERTIES

• Acid pKa: 13.187492
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2064443
• LogD (pH = 7.4): 1.2089595
• Log P: 1.2089922
• Molar Refractivity: 59.2438 cm^3
• Polarizability: 23.27981 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.365
• Hydrophobicity(logP): 1.654

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%